Coupled cluster calculations for the interstellar molecule HC3NH+

Authors
Botschwina, P Heyl, A
Citation
P. Botschwina et A. Heyl, Coupled cluster calculations for the interstellar molecule HC3NH+, MOLEC PHYS, 97(1-2), 1999, pp. 209-211
Citations number
15
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
MOLECULAR PHYSICS
ISSN journal
00268976 → ACNP
Volume
97
Issue
1-2
Year of publication
1999
Pages
209 - 211
Database
ISI
SICI code
0026-8976(19990710)97:1-2<209:CCCFTI>2.0.ZU;2-#
Abstract
An accurate equilibrium structure has been established for the linear inter stellar molecular cation HC3NH+: r(1e)(CH) = 1.0703 Angstrom, R-1e(C(1)C(2) )= 1.2097 Angstrom, R-2e(C(2)C(3))= 1.3509 Angstrom, R-3e(C(3)N) = 1.1448 A ngstrom and r(2e)(NH)= 1.0079 Angstrom. Ground-state rotational constants f or less abundant isotopomers an predicted with an uncertainty of about 0.02 MHz. The equilibrium dipole moment of HC3NH+ is calculated to be 1.61 D.